3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione

C14H24N4O2S — CID 78302971

IUPAC3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCN1C(SCCC)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C14H24N4O2S/c1-4-6-7-8-18-10-11(15-14(18)21-9-5-2)17(3)13(20)16-12(10)19/h10-11H,4-9H2,1-3H3,(H,16,19,20)
InChIKeyAZXWAJBHYXQSKY-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.87
Rot. Bonds6

About 3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione

3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione (PubChem CID 78302971) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
PubChem CID78302971
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCN1C(SCCC)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C14H24N4O2S/c1-4-6-7-8-18-10-11(15-14(18)21-9-5-2)17(3)13(20)16-12(10)19/h10-11H,4-9H2,1-3H3,(H,16,19,20)
InChIKeyAZXWAJBHYXQSKY-UHFFFAOYSA-N
XLogP1.87
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334732
8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304619
8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302970
8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304348
3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione
CID 78303462
3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303578
3-methyl-8-(2-methylprop-2-enylsulfanyl)-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304342
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303689
7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78303853
7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78378624
3-[(3-methyl-2,6-dioxo-7-propyl-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid
CID 78206844

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione (CID 78302971) is 3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione is CCCCCN1C(SCCC)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione?
The InChIKey is AZXWAJBHYXQSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-4-6-7-8-18-10-11(15-14(18)21-9-5-2)17(3)13(20)16-12(10)19/h10-11H,4-9H2,1-3H3,(H,16,19,20).
What are the key properties of 3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione?
3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione has a molecular weight of 312.44 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78302971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).